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CHEMDIV-ZINC02948728

 MMsINC code: MMs00896916
Type: Neutral
Formula: C20H28N4OS
SMILES:   S(CC(=O)NC(CC)C)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C20H28N4OS/c1-3-14(2)21-18(25)13-26-20-23-17-12-8-7-11-16(17)19(24-20)22-15-9-5-4-6-10-15/h7-8,11-12,14-15H,3-6,9-10,13H2,1-2H3,(H,21,25)(H,22,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -6.36518  SlogP: 4.3812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456012  Sterimol/B1: 2.12337  Sterimol/B2: 5.26384  Sterimol/B3: 5.48967
  Sterimol/B4: 7.61781  Sterimol/L: 18.0875 
 
 Surface and Volume Properties
  Accessible surface: 685.613  Positive charged surface: 466.737  Negative charged surface: 213.985  Volume: 373.75
  Hydrophobic surface: 535.719  Hydrophilic surface: 149.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.